[molpro-user] Molpro 2008.1: GLOBAL ERROR fehler on processor 0

[Kirk Peterson]

Hi,

you definitely do not want to set this threshold to anything smaller  
than 1e-8 since this
will cause you nothing but problems further on down.  Your basis is  
definitely linearly
dependent based on the eigenvalues of the overlap you show below.  I  
would suggest
backing off your basis set to just cc-pVTZ and then add in the diffuse  
functions to see which
ones are the culprit.  This is actually a pretty large calculation for  
B19-, so maybe even see
if aug-cc-pVDZ will work first.

-Kirk

On Apr 6, 2009, at 9:58 AM, Huang, Wei wrote:

> Hi,
>
> I tried a calculation, got the error information:
>
>
> Eigenvalues of metric
>
>         1 0.469E-09 0.118E-07 0.190E-07 0.343E-07 0.460E-07 0.499E-07
> 0.509E-07 0.561E-07
>
> ERROR: BASIS LINEARLY DEPENDENT OR WRONG S
>
> The current threshold for the smallest tolerated eigenvalue of S is
> 1.0D-08
>
> This threshold can be changed with  GTHRESH,THROVL=value, but values
> smaller than 1.d-8
> are normally not recommended and can cause numerical problems.
>
> GLOBAL ERROR fehler on processor   0
>
>
>
> When I set "GTHRESH,THROVL=1.d-10", the error message disapear, but
> another error arised:
>
>
> WARNING: ORBITALS825.1 120.1 NOT ORTHONORMAL: -0.1758D-07
> WARNING: ORBITALS840.1 120.1 NOT ORTHONORMAL: -0.1024D-07
> WARNING: ORBITALS862.1 120.1 NOT ORTHONORMAL: -0.1015D-07
>
> REORTHONORMALIZATION NOT SUCCESSFUL
>
> The current threshold for the largest tolerated overlap of different
> orbitals is   1.0D-08
>
> This threshold can be changed with  GTHRESH,THRORTH=value, but values
> larger than 1.d-8
> are normally not recommended and can cause numerical problems.
>
> GLOBAL ERROR fehler on processor   0
>
> Looks like I need set "THRORTH" to a large value? But this "can cause
> numerical problems"?
>
> Thanks,
>
> Wei
>
> Here is the input file:
>
> ! $Revision: 2008.1 $
> ***,B19-
> memory, 190, m;
>
> geomtyp=xyz
> geometry={
> 19
> 8_4_opt_b3lyp-	-472.00270280
> B 1.39776481     2.75197223     0.00659344
> B 0.77460976    -2.89988577    -0.00436179
> B -0.06929959     2.92628886     0.00792365
> B 2.08803973    -2.21376668    -0.01468839
> B 1.38402420    -0.69822609    -0.00423287
> B -1.49441836     2.69636204    -0.00395017
> B -3.09911729     0.26333452    -0.00251218
> B 1.08227658     1.13017229     0.00671518
> B 2.49859607     1.85648354     0.00179909
> B -0.19603304    -1.52362977     0.01123677
> B -0.65295865    -3.02063661     0.00498048
> B 0.00194582    -0.00179958     0.01549932
> B -2.90170460    -1.13872014    -0.00420725
> B 2.91710970    -1.05290724    -0.01243105
> B 2.74249443     0.40590531    -0.00424260
> B -1.55021483    -0.26158200    -0.00420683
> B -0.70541157     1.34818245     0.01187989
> B -1.81484571    -2.12930054    -0.00808459
> B -2.40285746     1.56175318    -0.00371010
> }
>
> !default -6
> !gthresh,energy=1.d-10
> GTHRESH,THROVL=1.d-10
> !GTHRESH,THRORTH=1.d-7
>
> !Anion
> set,charge=-1
>
> basis=avtz
>
> {df-hf;
> wf,spin=0}
>
> !explicit,gem_beta=1.0,core_singles=1
> !local=4,domsel=0.985,chgmax=0.01
> !locali
> !explicit,thrcabs=1e-11,thrcabs_rel=1e-11,ortho_cabs=1
>
>
> {df-lmp2-f12,ansatz='3C',pairs=all,core_singles=1}
>
> e_df_lmp2_f12=energy
>
> punch,B19-_8_4.pun;
> PUT,XYZ,B19-_8_4.xyz
>
> show,e_df_lmp2_f12
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